Materials Data on ScMn3(BiO3)4 by Materials Project

Abstract

ScMn3(BiO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+, one Mn3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Sc3+, one Mn3+, and two Bi3+ atoms to form distorted corner-sharing OScMnBi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms.